High-Throughput Screening of Metal-Organic Frameworks for Macroscale Heteroepitaxial Alignment

Andrew Tarzia, Masahide Takahashi, Paolo Falcaro, Aaron W. Thornton, Christian J. Doonan, David M. Huang

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Abstract

The ability to align porous metal-organic frameworks (MOFs) on substrate surfaces on a macroscopic scale is a vital step toward integrating MOFs into functional devices. But macroscale surface alignment of MOF crystals has only been demonstrated in a few cases. To accelerate the materials discovery process, we have developed a high-throughput computational screening algorithm to identify MOFs that are likely to undergo macroscale aligned heterepitaxial growth on a substrate. Screening of thousands of MOF structures by this process can be achieved in a few days on a desktop workstation. The algorithm filters MOFs based on surface chemical compatibility, lattice matching with the substrate, and interfacial bonding. Our method uses a simple new computationally efficient measure of the interfacial energy that considers both bond and defect formation at the interface. Furthermore, we show that this novel descriptor is a better predictor of aligned heteroepitaxial growth than other established interface descriptors, by testing our screening algorithm on a sample set of copper MOFs that have been grown heteroepitaxially on a copper hydroxide surface. Application of the screening process to several MOF databases reveals that the top candidates for aligned growth on copper hydroxide comprise mostly MOFs with rectangular lattice symmetry in the plane of the substrate. This result indicates a substrate-directing effect that could be exploited in targeted synthetic strategies. We also identify that MOFs likely to form aligned heterostructures have broad distributions of in-plane pore sizes and anisotropies. Accordingly, this suggests that aligned MOF thin films with a wide range of properties may be experimentally accessible.

Originalspracheenglisch
Seiten (von - bis)40938-40950
Seitenumfang13
FachzeitschriftACS Applied Materials & Interfaces
Jahrgang10
Ausgabenummer47
DOIs
PublikationsstatusVeröffentlicht - 28 Nov 2018

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Screening
Metals
Throughput
Substrates
Copper
Epitaxial growth
Interfacial energy
Pore size
Heterojunctions
Anisotropy
Thin films
Defects
Crystals
Testing

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    ASJC Scopus subject areas

    • !!Materials Science(all)

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    High-Throughput Screening of Metal-Organic Frameworks for Macroscale Heteroepitaxial Alignment. / Tarzia, Andrew; Takahashi, Masahide; Falcaro, Paolo; Thornton, Aaron W.; Doonan, Christian J.; Huang, David M.

    in: ACS Applied Materials & Interfaces, Jahrgang 10, Nr. 47, 28.11.2018, S. 40938-40950.

    Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

    Tarzia, Andrew ; Takahashi, Masahide ; Falcaro, Paolo ; Thornton, Aaron W. ; Doonan, Christian J. ; Huang, David M. / High-Throughput Screening of Metal-Organic Frameworks for Macroscale Heteroepitaxial Alignment. in: ACS Applied Materials & Interfaces. 2018 ; Jahrgang 10, Nr. 47. S. 40938-40950.
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